First-principles electronic structure study of the quantum size effects in (111) films of δ-plutonium

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 8, 2004, Pages

  Ray, A K ^a   Boettger, J C ^b  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PLUTONIUM;

ADSORPTION; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL; ENERGY; FILM; MATHEMATICAL ANALYSIS; MEASUREMENT; MOLECULAR SIZE; PARAMETER; PREDICTION; QUANTUM MECHANICS; SOLID; STRUCTURE ANALYSIS; SURFACE PROPERTY; TECHNIQUE; THICKNESS;

EID: 19544385758     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.085418     Document Type: Article

References (62)

1. Transuranium Elements: A Half Century, edited by L. R. Morss and J. Fuger, (American Chemical Society, Washington, D. C., 1992).
2. Plutonium Futures-The Science, edited by K. K. S. Pillay and K. C. Kim, AIP Conf. Proc. No. 532, (AIP, New York, 2000).
3. Challenges in Plutonium Science (Los Alamos National Laboratory, Los Alamos, New Mexico, 2000), Vos. I and II.
4. A. M. Boring and J. L. Smith, in Ref. 3, p. 90.
5. Advances in Plutonium Chemistry 1967-2000, edited by D. Hoffman (American Nuclear Society, La Grange, Illinois and University Research Alliance, Amarillo, Texas, 2002).
6. Plutonium Futures-The Science, edited by G. D. Jarvinen, AIP Conf. Proc. No. 673 (AIP, New York, 2003).
7. E. K. Schulte, Surf. Sci. 55, 427 (1976).
8. P. J. Feibelman, Phys. Rev. B 27, 1991 (1982).
9. E. E. Mola and J. L. Vicente, J. Chem. Phys. 84, 2876 (1986).
10. I. P. Batra, S. Ciraci, G. P. Srivastava, J. S. Nelson, and C. Y. Fong, Phys. Rev. B 34, 8246 (1986).
11. J. C. Boettger and S. B. Trickey, Phys. Rev. B 45, 1363 (1992); J. C. Boettger, ibid. 53, 13 133 (1996).
12. J. C. Boettger and S. B. Trickey, Phys. Rev. B 45, 1363 (1992); J. C. Boettger, ibid. 53, 13 133 (1996).
13. C. M. Wei and M. Y. Chou, Phys. Rev. B 66, 233408 (2002).
14. M. N. Huda and A. K. Ray (to be published).
15. O. Eriksson, L. E. Cox, B. R. Cooper, J. M. Wills, G. W. Fernando, Y.-G. Hao, and A. M. Boring, Phys. Rev. B 46, 13 576 (1992); Y.-G. Hao, G. W. Fernando, and B. R. Cooper, J. Vac. Sci. Technol. A 7, 2065 (1989); Y.-G. Hao, O. Eriksson, G. W. Fernando, and B. R. Cooper, Phys. Rev. B 43, 9467 (1991); B. R. Cooper, O. Eriksson, Y.-G. Hao, and G. W. Fernando, in Ref. 1 p. 365.
16. O. Eriksson, L. E. Cox, B. R. Cooper, J. M. Wills, G. W. Fernando, Y.-G. Hao, and A. M. Boring, Phys. Rev. B 46, 13 576 (1992); Y.-G. Hao, G. W. Fernando, and B. R. Cooper, J. Vac. Sci. Technol. A 7, 2065 (1989); Y.-G. Hao, O. Eriksson, G. W. Fernando, and B. R. Cooper, Phys. Rev. B 43, 9467 (1991); B. R. Cooper, O. Eriksson, Y.-G. Hao, and G. W. Fernando, in Ref. 1 p. 365.
17. O. Eriksson, L. E. Cox, B. R. Cooper, J. M. Wills, G. W. Fernando, Y.-G. Hao, and A. M. Boring, Phys. Rev. B 46, 13 576 (1992); Y.-G. Hao, G. W. Fernando, and B. R. Cooper, J. Vac. Sci. Technol. A 7, 2065 (1989); Y.-G. Hao, O. Eriksson, G. W. Fernando, and B. R. Cooper, Phys. Rev. B 43, 9467 (1991); B. R. Cooper, O. Eriksson, Y.-G. Hao, and G. W. Fernando, in Ref. 1 p. 365.
18. O. Eriksson, L. E. Cox, B. R. Cooper, J. M. Wills, G. W. Fernando, Y.-G. Hao, and A. M. Boring, Phys. Rev. B 46, 13 576 (1992); Y.-G. Hao, G. W. Fernando, and B. R. Cooper, J. Vac. Sci. Technol. A 7, 2065 (1989); Y.-G. Hao, O. Eriksson, G. W. Fernando, and B. R. Cooper, Phys. Rev. B 43, 9467 (1991); B. R. Cooper, O. Eriksson, Y.-G. Hao, and G. W. Fernando, in Ref. 1 p. 365.
19. A. K. Ray and J. C. Boettger, Eur. Phys. J. B 27, 429 (2002).
20. T. Gouder, L. Havela, F. Wastin, and J. Rebizant, Europhys. Lett. 55, 705 (2001).
21. J. C. Boettger, Int. J. Quantum Chem., Quantum Chem. Symp. 29S, 197 (1995).
22. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Academic Verlag, Berlin 1991); J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16 533 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
23. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Academic Verlag, Berlin 1991); J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16 533 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
24. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Academic Verlag, Berlin 1991); J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16 533 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
25. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); Density-Functional Theory for Many Fermion Systems, edited by S. B. Trickey (Academic, San Diego 1990).
26. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); Density-Functional Theory for Many Fermion Systems, edited by S. B. Trickey (Academic, San Diego 1990).
27. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); Density-Functional Theory for Many Fermion Systems, edited by S. B. Trickey (Academic, San Diego 1990).
28. B. I. Dunlap and N. Rosch, Adv. Quantum Chem. 21, 317 (1990).
29. J. W. Mintmire, Phys. Rev. B 39, 13 350 (1989).
30. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982); J. C. Boettger and S. B. Trickey, ibid. 32, 1356 (1985); U. Birkenheuer, J. C. Boettger, and N. Rosch, J. Chem. Phys. 100, 6826 (1994); U. Birkenheuer, Ph.D. dissertation, TU Munchen, 1994.
31. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982); J. C. Boettger and S. B. Trickey, ibid. 32, 1356 (1985); U. Birkenheuer, J. C. Boettger, and N. Rosch, J. Chem. Phys. 100, 6826 (1994); U. Birkenheuer, Ph.D. dissertation, TU Munchen, 1994.
32. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982); J. C. Boettger and S. B. Trickey, ibid. 32, 1356 (1985); U. Birkenheuer, J. C. Boettger, and N. Rosch, J. Chem. Phys. 100, 6826 (1994); U. Birkenheuer, Ph.D. dissertation, TU Munchen, 1994.
33. J. W. Mintmire, J. R. Sabin, and S. B. Trickey, Phys. Rev. B 26, 1743 (1982); J. C. Boettger and S. B. Trickey, ibid. 32, 1356 (1985); U. Birkenheuer, J. C. Boettger, and N. Rosch, J. Chem. Phys. 100, 6826 (1994); U. Birkenheuer, Ph.D. dissertation, TU Munchen, 1994.
34. J. C. Boettger, Phys. Rev. B 57, 8743 (1998).
35. M. Douglass and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); B. A. Hess, Phys. Rev. A 33, 3742 (1986); G. Jansen and B. A. Hess, ibid. 39, 6016 (1989); N. J. M. Geipel and B. A. Hess, Chem. Phys. Lett. 273, 62 (1997).
36. M. Douglass and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); B. A. Hess, Phys. Rev. A 33, 3742 (1986); G. Jansen and B. A. Hess, ibid. 39, 6016 (1989); N. J. M. Geipel and B. A. Hess, Chem. Phys. Lett. 273, 62 (1997).
37. M. Douglass and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); B. A. Hess, Phys. Rev. A 33, 3742 (1986); G. Jansen and B. A. Hess, ibid. 39, 6016 (1989); N. J. M. Geipel and B. A. Hess, Chem. Phys. Lett. 273, 62 (1997).
38. M. Douglass and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974); B. A. Hess, Phys. Rev. A 33, 3742 (1986); G. Jansen and B. A. Hess, ibid. 39, 6016 (1989); N. J. M. Geipel and B. A. Hess, Chem. Phys. Lett. 273, 62 (1997).
39. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
40. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
41. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
42. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
43. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
44. J. C. Boettger, Int. J. Quantum Chem. 65, 565 (1997); J. C. Boettger, J. Phys.; Condens. Matter 11, 3237 (1999); O. D. Haberlen and N. Rosch, Chem. Phys. Lett. 199, 491 (1992); J. C. Boettger M. D. Jones, and R. C. Albers, Int. J. Quantum Chem. 75, 911 (1999); J. C. Boettger and A. K. Ray, ibid. 80, 824 (2000); J. C. Boettger and A. K. Ray, in Ref. 2 p. 422.
45. J. C. Boettger, Phys. Rev. B 62, 7809 (2000); M. D. Jones, J. C. Boettger, R. C. Albers, and D. J. Singh, ibid. 61, 4644 (2000).
46. J. C. Boettger, Phys. Rev. B 62, 7809 (2000); M. D. Jones, J. C. Boettger, R. C. Albers, and D. J. Singh, ibid. 61, 4644 (2000).
47. J. C. Boettger and A. K. Ray, Int. J. Quantum Chem. 90, 1470 (2002).
48. T. Minami and O. Matsuoka, Theor. Chim. Acta 90, 27 (1995).
49. These basis sets can be obtained from the authors.
50. J. Arko, J. J. Joyce, L. Morales, J. M. Wills, J. Lashley, F. Wastin, and J. Rebizant, Phys. Rev. B 62, 1773 (2000); J. M. Wills, O. Eriksson, A. Delin, P. H. Andersson, J. J. Joyce, T. Durakiewicz, M. T. Butterfield, A. J. Arko, D. P. Moore, and L. A. Morales, J. Electron Spectrosc. Relat. Phenom. 135, 163 (2004).
51. J. Arko, J. J. Joyce, L. Morales, J. M. Wills, J. Lashley, F. Wastin, and J. Rebizant, Phys. Rev. B 62, 1773 (2000); J. M. Wills, O. Eriksson, A. Delin, P. H. Andersson, J. J. Joyce, T. Durakiewicz, M. T. Butterfield, A. J. Arko, D. P. Moore, and L. A. Morales, J. Electron Spectrosc. Relat. Phenom. 135, 163 (2004).
52. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
53. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
54. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
55. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
56. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
57. I. V. Solovyev, A. L. Liechtenstein, V. A. Gubanov, V. P. Antropov, and O. K. Anderson, Phys. Rev. B 43, 14 414 (1991); A. V. Postnikov and V. P. Antropov, Comput. Mater. Sci. 17, 438 (2000); Y. Wang and Y. P. Sun, J. Phys.: Condens. Matter 12, L311 (2000); P. Soderlind, Europhys. Lett. 55, 525 (2001); P. Soderlind, A. Landa, and B. Sadigh, Phys. Rev. B 66, 205109 (2002); J. C. Boettger, Int. J. Quantum Chem. 95, 380 (2003).
58. J. G. Gay, J. R. Smith, R. Richter, F. J. Arlinghaus, and R. H. Wagoner, J. Vac. Sci. Technol. A 2, 931 (1984).
59. J. C. Boettger, Phys. Rev. B 49, 16 798 (1994).
60. T. Durakiewicz (private communication, January 7, 2004).
61. T. Durakiewicz, J. J. Joyce, A. J. Arko, D. P. Moore, L. A. Morales, J. L. Sarrao, S. Halas, J. Sikora, and W. Krolopp, 61st Annual Physical Electronics Conference (Taos, New Mexico, 2001); T. Durakiewicz, A. J. Arko, J. J. Joyce, and D. P. Moore, APS March Meeting 2001, Bull. Am. Phys. Soc. 46, No. 1 (2001).
62. T. Durakiewicz, J. J. Joyce, A. J. Arko, D. P. Moore, L. A. Morales, J. L. Sarrao, S. Halas, J. Sikora, and W. Krolopp, 61st Annual Physical Electronics Conference (Taos, New Mexico, 2001); T. Durakiewicz, A. J. Arko, J. J. Joyce, and D. P. Moore, APS March Meeting 2001, Bull. Am. Phys. Soc. 46, No. 1 (2001).